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    Technical details about Tox21_300244, learn more about the structure, uses, toxicity, action, side effects and more

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    Tox21_300244

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 139290-65-6, Mdl 100907, Mdl-100907, M100907, (r)-(2,3-dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol, Volinanserin [inn]
    Molecular Formula
    C22H28FNO3
    Molecular Weight
    373.5  g/mol
    InChI Key
    HXTGXYRHXAGCFP-OAQYLSRUSA-N
    FDA UNII
    EW71EE171J
    Volinanserin is under investigation in clinical trial NCT00464243 (Efficacy and Safety of Volinanserin on Sleep Maintenance Insomnia - Polysomnographic Study).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
    2.1.2 InChI
    InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
    2.1.3 InChI Key
    HXTGXYRHXAGCFP-OAQYLSRUSA-N
    2.1.4 Canonical SMILES
    COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O
    2.1.5 Isomeric SMILES
    COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    EW71EE171J
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (r)-(2,3-dimethoxyphenyl)(1-(2-(4-fluorophenyl)ethyl)piperidin-4-yl)methanol

    2. 4-piperidinemethanol, Alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (alpha-r)-

    3. Alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine Methanol

    4. M100907

    5. Mdl 100,907

    6. Mdl 100105

    7. Mdl 100907

    8. Mdl-100,907

    9. Mdl-100907

    10. Mdl100105

    2.3.2 Depositor-Supplied Synonyms

    1. 139290-65-6

    2. Mdl 100907

    3. Mdl-100907

    4. M100907

    5. (r)-(2,3-dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol

    6. Volinanserin [inn]

    7. Mdl100907

    8. Mdl-100,907

    9. Mdl100.907

    10. (r)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

    11. Chembl74355

    12. C22h28fno3

    13. Ew71ee171j

    14. M-100907

    15. Mdl-100.907

    16. (r)-(2,3-dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol

    17. (r)-(+)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluoro-phenyl)ethyl]-4-piperidine Methanol

    18. Mdl 100,907

    19. Unii-ew71ee171j

    20. Mdl 100009

    21. Serotonin 5-ht2 Receptor Antagonists

    22. Alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine Methanol

    23. Dsstox_cid_27363

    24. Dsstox_rid_82298

    25. Dsstox_gsid_47363

    26. Gtpl185

    27. Schembl675164

    28. Dtxsid6047363

    29. (2,3-dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol

    30. Zinc598040

    31. Ex-a3509

    32. Tox21_300244

    33. Bdbm50095027

    34. Mfcd00909060

    35. Akos022180892

    36. (r)-(2,3-dimethoxyphenyl)(1-(2-(4-fluorophenyl)ethyl)piperidin-4-yl)methanol

    37. Ncgc00247964-01

    38. Ncgc00254173-01

    39. Ac-36402

    40. As-35103

    41. Hy-14940

    42. Cas-139290-65-6

    43. Cs-0003646

    44. S0313

    45. M100907, >=98% (hplc)

    46. A886060

    47. Mdl 100907, (r)-(+)-

    48. M 100907

    49. Q7940202

    50. (r)-(1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethoxyphenyl)methanol

    51. (r)-(+)-?-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperinemethanol

    52. (r)-(+)-alpha-(2,3-dimethoxyphenyl)-1-[2 -(4-fluorophenyl)ethyl]-4-piperinemethanol

    53. (r)-(2,3-dimethoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol

    54. (r)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidinemethanol

    55. 4-piperidinemethanol, Alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (+)-

    56. 4-piperidinemethanol, Alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-, (alphar)-

    57. (2,3-dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (m 100907)

    58. (2,3-dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol(mdl 100907)

    59. 4-piperidinemethanol, .alpha.-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (.alpha.r)-

    60. 4-piperidinemethanol, Alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (r)-

    2.4 Create Date
    2005-12-16
    3 Chemical and Physical Properties
    Molecular Weight 373.5 g/mol
    Molecular Formula C22H28FNO3
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass373.20532192 g/mol
    Monoisotopic Mass373.20532192 g/mol
    Topological Polar Surface Area41.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity422
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Serotonin Antagonists

    Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS. (See all compounds classified as Serotonin Antagonists.)

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